PubChemLite - Ns00011434 (C14H8F15NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O

InChI

InChI=1S/C14H8F15NO5S2/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)37(34,35)30-5-6-3-1-2-4-7(6)36(31,32)33/h1-4,30H,5H2,(H,31,32,33)

InChIKey

JHMVZVXNXMPZIE-UHFFFAOYSA-N

Compound name

2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)methyl]benzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	619.96773	177.2
[M+Na]+	641.94967	180.6
[M-H]-	617.95317	184.7
[M+NH4]+	636.99427	186.2
[M+K]+	657.92361	187.2
[M+H-H2O]+	601.95771	193.9
[M+HCOO]-	663.95865	199.1
[M+CH3COO]-	677.97430	246.9
[M+Na-2H]-	639.93512	174.0
[M]+	618.95990	179.3
[M]-	618.96100	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.96773

177.2

[M+Na]+

641.94967

180.6

[M-H]-

617.95317

184.7

[M+NH4]+

636.99427

186.2

[M+K]+

657.92361

187.2

[M+H-H2O]+

601.95771

193.9

[M+HCOO]-

663.95865

199.1

[M+CH3COO]-

677.97430

246.9

[M+Na-2H]-

639.93512

174.0

[M]+

618.95990

179.3

[M]-

618.96100

179.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00011434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe